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[ CAS No. 99733-18-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 99733-18-3
Chemical Structure| 99733-18-3
Structure of 99733-18-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 99733-18-3 ]

CAS No. :99733-18-3 MDL No. :MFCD02094498
Formula : C12H26N2O2 Boiling Point : -
Linear Structure Formula :H2NC7H14NHCOOC4H9 InChI Key :DTJYPERGUPPXRU-UHFFFAOYSA-N
M.W : 230.35 Pubchem ID :4328520
Synonyms :

Calculated chemistry of [ 99733-18-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 10
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.02
TPSA : 64.35 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.12
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 2.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.84
Solubility : 3.31 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (Ali) : -2.94
Solubility : 0.267 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.112 mg/ml ; 0.000486 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.38

Safety of [ 99733-18-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:
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